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Authordc.contributor.authorGómez Jeria, Juan 
Authordc.contributor.authorContreras Ramos, Renato 
Cita de ítemdc.identifier.citationInternational Journal of Quantum Chemistry, Volumen 30, Issue 5, 2018, Pages 581-590
Abstractdc.description.abstractSCF‐CNDO/2 calculations, including solvent effects via an extended version of the Generalized Born Formula (GBF), have been performed for LiX(H2O) species (n = 1,2; X = F, Cl). Several minima in the free energy surface, representing intimate and solvent‐separated ion pair structures, have been analyzed. Qualitative results show a preferential stabilization of the intimate forms with respect to the solvent‐separated ones. The results are discussed on the basis of a convenient partition of the total solute‐solvent free energy. The interaction of the ionic species with the bulk solvent neglected in previous studies appears to be responsible for the preferential stability of the intimate forms. Copyright © 1986 John Wiley & Sons, Inc.
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.uri
Sourcedc.sourceInternational Journal of Quantum Chemistry
Keywordsdc.subjectAtomic and Molecular Physics, and Optics
Keywordsdc.subjectCondensed Matter Physics
Keywordsdc.subjectPhysical and Theoretical Chemistry
Títulodc.titleTheoretical study of lithium‐fluoride and lithium‐chloride ion pairs in aqueous solution. An SCF‐CNDO/2 approach including continuum solvent effects
Document typedc.typeArtículo de revista
Indexationuchile.indexArtículo de publicación SCOPUS

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